7-(3,5-dioxopiperazin-1-yl)heptanoic acid

• ChemBase ID: 192032
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N1C(=O)CN(CC1=O)CCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCN1CC(=O)NC(=O)C1
• InChI: InChI=1S/C11H18N2O4/c14-9-7-13(8-10(15)12-9)6-4-2-1-3-5-11(16)17/h1-8H2,(H,16,17)(H,12,14,15)
• InChIKey: RQHOJRJUVIIMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,5-dioxopiperazin-1-yl)heptanoic acid
• IUPAC Traditional name: 7-(3,5-dioxopiperazin-1-yl)heptanoic acid

Database IDs

• PubChem SID: 164247942
• PubChem CID: 1769957

CALCULATED PROPERTIES

• Acid pKa: 5.037672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91571975
• LogD (pH = 7.4): -2.640736
• Log P: -0.6252344
• Molar Refractivity: 60.2437 cm^3
• Polarizability: 23.678864 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds